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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

	hartrees
Energy at 0K	-273.334032
Energy at 298.15K
HF Energy	-273.195936
Nuclear repulsion energy	122.267992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3340	2969	0.00
2	A_g	1709	1519	0.00
3	A_g	1605	1427	0.00
4	A_g	1257	1117	0.00
5	A_g	1104	982	0.00
6	A_g	461	410	0.00
7	A_u	3457	3073	19.30
8	A_u	1335	1186	9.29
9	A_u	854	759	0.12
10	A_u	78	70	3.59
11	B_g	3445	3062	0.00
12	B_g	1425	1267	0.00
13	B_g	1222	1086	0.00
14	B_u	3344	2973	17.29
15	B_u	1723	1531	0.56
16	B_u	1478	1314	30.59
17	B_u	1267	1126	10.61
18	B_u	292	259	5.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.671	0.000
C2	-0.423	-0.671	0.000
F3	-0.423	1.790	0.000
F4	0.423	-1.790	0.000
H5	1.083	0.684	0.901
H6	1.083	0.684	-0.901
H7	-1.083	-0.684	0.901
H8	-1.083	-0.684	-0.901

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5862	1.4027	2.4612	1.1167	1.1167	2.2169	2.2169
C2	1.5862		2.4612	1.4027	2.2169	2.2169	1.1167	1.1167
F3	1.4027	2.4612		3.6788	2.0741	2.0741	2.7146	2.7146
F4	2.4612	1.4027	3.6788		2.7146	2.7146	2.0741	2.0741
H5	1.1167	2.2169	2.0741	2.7146		1.8015	2.5617	3.1317
H6	1.1167	2.2169	2.0741	2.7146	1.8015		3.1317	2.5617
H7	2.2169	1.1167	2.7146	2.0741	2.5617	3.1317		1.8015
H8	2.2169	1.1167	2.7146	2.0741	3.1317	2.5617	1.8015

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.709	C1	C2	H7	108.964
C1	C2	H8	108.964	C2	C1	F3	110.709
C2	C1	H5	108.964	C2	C1	H6	108.964
F3	C1	H5	110.302	F3	C1	H6	110.302
F4	C2	H7	110.302	F4	C2	H8	110.302
H5	C1	H6	107.524	H7	C2	H8	107.524

	hartrees
Energy at 0K	-273.334603
Energy at 298.15K
HF Energy	-273.196463
Nuclear repulsion energy	124.104666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3445	3062	6.28	44.19	0.75	0.86
2	A	3339	2968	9.75	57.11	0.08	0.15
3	A	1704	1515	0.61	3.77	0.73	0.84
4	A	1575	1400	3.71	4.90	0.68	0.81
5	A	1396	1241	2.48	15.58	0.74	0.85
6	A	1274	1133	4.49	5.24	0.68	0.81
7	A	1180	1049	1.46	3.79	0.51	0.68
8	A	949	843	0.75	6.59	0.24	0.39
9	A	305	271	0.01	0.37	0.53	0.69
10	A	107	95	1.29	0.15	0.75	0.86
11	B	3450	3067	12.21	10.26	0.75	0.86
12	B	3337	2967	6.51	11.67	0.75	0.86
13	B	1698	1509	0.97	18.40	0.75	0.86
14	B	1561	1388	25.55	2.80	0.75	0.86
15	B	1355	1204	8.12	5.81	0.75	0.86
16	B	1257	1117	0.79	3.14	0.75	0.86
17	B	988	878	4.83	2.97	0.75	0.86
18	B	495	440	5.15	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.745	0.508
C2	-0.267	-0.745	0.508
F3	-0.267	1.490	-0.553
F4	0.267	-1.490	-0.553
H5	-0.009	1.213	1.484
H6	1.382	0.728	0.443
H7	0.009	-1.213	1.484
H8	-1.382	-0.728	0.443

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5835	1.4024	2.4742	1.1170	1.1170	2.2027	2.2127
C2	1.5835		2.4742	1.4024	2.2027	2.2127	1.1170	1.1170
F3	1.4024	2.4742		3.0274	2.0721	2.0724	3.3956	2.6745
F4	2.4742	1.4024	3.0274		3.3956	2.6745	2.0721	2.0724
H5	1.1170	2.2027	2.0721	3.3956		1.8045	2.4252	2.5951
H6	1.1170	2.2127	2.0724	2.6745	1.8045		2.5951	3.1246
H7	2.2027	1.1170	3.3956	2.0721	2.4252	2.5951		1.8045
H8	2.2127	1.1170	2.6745	2.0724	2.5951	3.1246	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.774	C1	C2	H7	108.064
C1	C2	H8	108.817	C2	C1	F3	111.774
C2	C1	H5	108.064	C2	C1	H6	108.817
F3	C1	H5	110.148	F3	C1	H6	110.172
F4	C2	H7	110.148	F4	C2	H8	110.172
H5	C1	H6	107.753	H7	C2	H8	107.753

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)